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Search term: KNLLPAOBVIKLDE (Found by InChIKey (skeleton match))
ChemSpider 2D Image | O,P-METHOXYCHLOR | C16H15Cl3O2

O,P-METHOXYCHLOR

  • Molecular FormulaC16H15Cl3O2
  • Average mass345.648 Da
  • Monoisotopic mass344.013763 Da
  • ChemSpider ID32588

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,1,1-Trichloro-2-(o-methoxyphenyl)-2-(p-methoxyphenyl)ethane
1-Methoxy-2-(2,2,2-trichloro-1-(4-methoxyphenyl)ethyl)benzene
1-Methoxy-2-[2,2,2-trichlor-1-(4-methoxyphenyl)ethyl]benzol [German] [ACD/IUPAC Name]
1-Methoxy-2-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene [ACD/IUPAC Name]
1-Méthoxy-2-[2,2,2-trichloro-1-(4-méthoxyphényl)éthyl]benzène [French] [ACD/IUPAC Name]
2,4'-METHOXYCHLOR
30667-99-3 [RN]
Benzene, 1-methoxy-2-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]- [ACD/Index Name]
o,p'-methoxychlor
O,P-METHOXYCHLOR
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0Z8MDD38HB [DBID]
UNII:0Z8MDD38HB [DBID]
AI3-16095 [DBID]
NSC 123014 [DBID]
NSC123014 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2268 (estimated with error: 89) NIST Spectra mainlib_289802, replib_60511

    • Retention Index (Normal Alkane):

      2318.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 30667993; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 439.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 150.8±28.8 °C
Index of Refraction: 1.570
Molar Refractivity: 88.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 9069.47
ACD/KOC (pH 5.5): 23682.49
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 9069.47
ACD/KOC (pH 7.4): 23682.49
Polar Surface Area: 18 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 268.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-006  (Modified Grain method)
    Subcooled liquid VP: 2.85E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.09515
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017897 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.75E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.233E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -5.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3834
   Biowin2 (Non-Linear Model)     :   0.0162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5126  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9795  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2020
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1900
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0038 Pa (2.85E-005 mm Hg)
  Log Koa (Koawin est  ): 11.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000789 
       Octanol/air (Koa) model:  0.0288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0277 
       Mackay model           :  0.0594 
       Octanol/air (Koa) model:  0.697 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5478 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.344E+004
      Log Koc:  4.638 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.664 (BCF = 4611)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.75E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.117E+004  hours   (465.3 days)
    Half-Life from Model Lake :  1.22E+005  hours   (5082 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0221          4.79         1000       
   Water     2.18            4.32e+003    1000       
   Soil      56.6            8.64e+003    1000       
   Sediment  41.2            3.89e+004    0          
     Persistence Time: 8.3e+003 hr

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